4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane

C45H49F2N3O6 — CID 145215825

IUPAC4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane
SMILESCC.CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)CO
InChIInChI=1S/C43H43F2N3O6.C2H6/c1-43(2,3)40(38-21-28(34-22-29(44)17-18-36(34)45)24-47(38)23-27-11-5-4-6-12-27)48(39(50)25-49)20-19-37(41(51)52)46-42(53)54-26-35-32-15-9-7-13-30(32)31-14-8-10-16-33(31)35;1-2/h4-18,21-22,24,35,37,40,49H,19-20,23,25-26H2,1-3H3,(H,46,53)(H,51,52);1-2H3
InChIKeyXUVXNVKOWJQGJP-UHFFFAOYSA-N
MW765.90 g/mol
LogP8.80
Rot. Bonds13

About 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane

4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane (PubChem CID 145215825) has the molecular formula C45H49F2N3O6 and a molecular weight of 765.90 g/mol. Its IUPAC name is 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane.

Molecular Properties

Compound Name4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane
PubChem CID145215825
Molecular FormulaC45H49F2N3O6
Molecular Weight765.90 g/mol
Exact Mass765.36
IUPAC Name4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane
SMILESCC.CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)CO
InChIInChI=1S/C43H43F2N3O6.C2H6/c1-43(2,3)40(38-21-28(34-22-29(44)17-18-36(34)45)24-47(38)23-27-11-5-4-6-12-27)48(39(50)25-49)20-19-37(41(51)52)46-42(53)54-26-35-32-15-9-7-13-30(32)31-14-8-10-16-33(31)35;1-2/h4-18,21-22,24,35,37,40,49H,19-20,23,25-26H2,1-3H3,(H,46,53)(H,51,52);1-2H3
InChIKeyXUVXNVKOWJQGJP-UHFFFAOYSA-N
XLogP8.80
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.90
LogP ≤ 58.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane with MolForge

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Related Compounds

(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 121428724
(2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]pentanedioic acid
CID 130469316
2-trimethylsilylethyl N-[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate
CID 140753063
9H-fluoren-9-ylmethyl N-[(2S)-1-[3-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]carbamate
CID 175109807
3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 130454259
3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid
CID 134174628
(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoyl]amino]butanoic acid
CID 135196458
(2R,6S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[(2-bromoacetyl)amino]-5-oxooctanedioic acid
CID 161049282
2-trimethylsilylethyl (2R)-3-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoate
CID 140836103
2-[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
CID 130469491
(2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid
CID 146876396
(2R)-2-[3-[[(2S)-2-[(4-amino-4-hydroxybutanoyl)amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
CID 171621510

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane?
The IUPAC name of 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane (CID 145215825) is 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane.
What is the SMILES notation for 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane?
The canonical SMILES for 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane is CC.CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)CO.
What is the InChIKey of 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane?
The InChIKey is XUVXNVKOWJQGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F2N3O6.C2H6/c1-43(2,3)40(38-21-28(34-22-29(44)17-18-36(34)45)24-47(38)23-27-11-5-4-6-12-27)48(39(50)25-49)20-19-37(41(51)52)46-42(53)54-26-35-32-15-9-7-13-30(32)31-14-8-10-16-33(31)35;1-2/h4-18,21-22,24,35,37,40,49H,19-20,23,25-26H2,1-3H3,(H,46,53)(H,51,52);1-2H3.
What are the key properties of 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane?
4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane has a molecular weight of 765.90 g/mol, XLogP of 8.80, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;ethane is sourced from PubChem (CID 145215825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).